Ethoprophos_CONF543_octanol

Title:	Ethoprophos_CONF543_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383912
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Ethoprophos_CONF543_octanol
S	0.835134	0.403889	-1.325360
S	-1.541307	0.420854	1.147146
P	-0.563517	-0.730185	-0.280791
O	0.233239	-1.659850	0.746390
O	-1.430384	-1.391033	-1.288839
C	1.810390	1.210145	-0.003916
C	-2.932869	1.065248	0.141020
C	3.042797	0.425255	0.408536
C	-2.563950	2.072440	-0.932499
C	3.853276	1.182454	1.449918
C	-1.828754	3.296365	-0.417654
C	0.988294	-2.800488	0.278940
C	0.179626	-4.065757	0.416812
H	1.154358	1.415089	0.844638
H	2.091316	2.178552	-0.421554
H	-3.584905	1.522164	0.888187
H	-3.470880	0.214626	-0.275344
H	2.749586	-0.546521	0.808469
H	3.660424	0.229855	-0.470714
H	-1.982569	1.586740	-1.718413
H	-3.504195	2.377940	-1.400697
H	4.736334	0.613711	1.743533
H	3.269023	1.371249	2.352317
H	4.194831	2.146079	1.067623
H	-0.848391	3.040324	-0.013310
H	-2.392469	3.797250	0.371899
H	-1.672444	4.018101	-1.219905
H	1.881483	-2.837709	0.901146
H	1.316162	-2.649117	-0.752713
H	-0.702992	-4.053444	-0.222660
H	0.793884	-4.918128	0.123996
H	-0.138715	-4.223722	1.447617

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C6	1.829587
S1	P3	2.081700
S2	C7	1.834115
S2	P3	2.078453
P3	O4	1.598186
P3	O5	1.484702
O4	C12	1.445570
C6	C8	1.518221
C6	H15	1.091400
C6	H14	1.091982
C7	H16	1.091871
C7	H17	1.089207
C7	C9	1.517557
C8	C10	1.521415
C8	H18	1.090994
C8	H19	1.092119
C9	C11	1.517752
C9	H20	1.091590
C9	H21	1.093892
C10	H24	1.091505
C10	H22	1.090628
C10	H23	1.091476
C11	H25	1.090946
C11	H26	1.091812
C11	H27	1.090386
C12	H28	1.089180
C12	H29	1.093032
C12	C13	1.507932
C13	H32	1.090345
C13	H30	1.089996
C13	H31	1.090683

Solvation input


CPCM Dielectric	-0.02102482Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1604.69131208	Eh
Nuclear Repulsion	1300.25379683	Eh
Electronic Energy	-2904.94510891	Eh
One Electron Energy	-4794.41493434	Eh
Two Electron Energy	1889.46982544	Eh
Potential Energy	-3205.00445195	Eh
Kinetic Energy	1600.31313987	Eh
Virial Ratio	2.00273582
Dispersion correction	-0.014695212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.05578	-7.85605	1.19973
y	6.30762	-5.50073	0.80689
z	4.25338	-3.31574	0.93764
μ [Debye]			4.38015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.69131208	Eh
Final Single Point Energy	-1604.70600729
CPCM Dielectric	-0.02102482	Eh
Nuclear Repulsion	1300.25379683	Eh
Dispersion correction	-0.014695212	Eh

Report data

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